ChemSpider 2D Image | 2-Methyl-2-propanyl 2-amino-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C20H20N4O3

2-Methyl-2-propanyl 2-amino-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC20H20N4O3
  • Average mass364.398 Da
  • Monoisotopic mass364.153534 Da
  • ChemSpider ID575592

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-(2-furanylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Amino-1-(2-furylméthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-amino-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-amino-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-amino-1-(2-furfuryl)pyrrolo[3,2-b]quinoxaline-3-carboxylic acid tert-butyl ester
799838-67-8 [RN]
tert-Butyl 2-amino-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
tert-butyl 2-amino-1-(2-furylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
tert-butyl 2-amino-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
tert-butyl 2-amino-1-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000077769 [DBID]
SMR000042397 [DBID]
ZINC02247400 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.1±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1038.04
    ACD/KOC (pH 5.5): 5016.51
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1039.74
    ACD/KOC (pH 7.4): 5024.74
    Polar Surface Area: 96 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 270.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-011  (Modified Grain method)
    Subcooled liquid VP: 8.22E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9155
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.341E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3306
   Biowin2 (Non-Linear Model)     :   0.1523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1870  (months      )
   Biowin4 (Primary Survey Model) :   3.2891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1152
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5182
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1E-006 Pa (8.22E-009 mm Hg)
  Log Koa (Koawin est  ): 16.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  1.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.0722 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.494 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.488E+005
      Log Koc:  5.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.674 (BCF = 47.21)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.605E+012  hours   (1.086E+011 days)
    Half-Life from Model Lake : 2.842E+013  hours   (1.184E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.43e-007       0.85         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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